(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol

C52H96O32 — CID 161244122

About (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol

(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol (PubChem CID 161244122) has the molecular formula C52H96O32 and a molecular weight of 1233.31 g/mol. Its IUPAC name is (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
• PubChem CID: 161244122
• Molecular Formula: C52H96O32
• Molecular Weight: 1233.31 g/mol
• Exact Mass: 1232.59
• IUPAC Name: (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
• SMILES: COC[C@@H]1OC(CO)[C@@H](COC[C@@H]2OC(CO)[C@@H](COC[C@@H]3OC(CO)[C@@H](COC)[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O.COC[C@@H]1OC(CO)[C@@H](COC[C@@H]2OC(CO)[C@@H](O)[C@@H](COC[C@@H]3OC(CO)[C@@H](COC)[C@@H](O)C3O)C2O)[C@@H](O)C1O
• InChI: InChI=1S/2C26H48O16/c1-36-6-12-15(3-27)41-20(26(35)23(12)32)11-39-8-14-21(30)17(5-29)42-19(22(14)31)10-38-7-13-16(4-28)40-18(9-37-2)25(34)24(13)33;1-36-6-12-15(3-27)41-19(25(34)21(12)30)10-39-8-14-17(5-29)42-20(26(35)23(14)32)11-38-7-13-16(4-28)40-18(9-37-2)24(33)22(13)31/h2*12-35H,3-11H2,1-2H3/t12-,13-,14-,15?,16?,17?,18+,19+,20+,21+,22?,23-,24-,25?,26?;12-,13-,14-,15?,16?,17?,18+,19+,20+,21-,22-,23-,24?,25?,26?/m11/s1
• InChIKey: VAKACLUPQDKUDG-USOMNWMZSA-N
• XLogP: -10.79
• TPSA: 493.36 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.31
LogP ≤ 5	-10.79
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol?

The IUPAC name of (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol (CID 161244122) is (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol.

What is the SMILES notation for (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol?

The canonical SMILES for (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol is COC[C@@H]1OC(CO)[C@@H](COC[C@@H]2OC(CO)[C@@H](COC[C@@H]3OC(CO)[C@@H](COC)[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O.COC[C@@H]1OC(CO)[C@@H](COC[C@@H]2OC(CO)[C@@H](O)[C@@H](COC[C@@H]3OC(CO)[C@@H](COC)[C@@H](O)C3O)C2O)[C@@H](O)C1O.

What is the InChIKey of (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol?

The InChIKey is VAKACLUPQDKUDG-USOMNWMZSA-N. The full InChI is InChI=1S/2C26H48O16/c1-36-6-12-15(3-27)41-20(26(35)23(12)32)11-39-8-14-21(30)17(5-29)42-19(22(14)31)10-38-7-13-16(4-28)40-18(9-37-2)25(34)24(13)33;1-36-6-12-15(3-27)41-19(25(34)21(12)30)10-39-8-14-17(5-29)42-20(26(35)23(14)32)11-38-7-13-16(4-28)40-18(9-37-2)24(33)22(13)31/h2*12-35H,3-11H2,1-2H3/t12-,13-,14-,15?,16?,17?,18+,19+,20+,21+,22?,23-,24-,25?,26?;12-,13-,14-,15?,16?,17?,18+,19+,20+,21-,22-,23-,24?,25?,26?/m11/s1.

What are the key properties of (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol?

(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol has a molecular weight of 1233.31 g/mol, XLogP of -10.79, 30 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol is sourced from PubChem (CID 161244122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).